2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide

C17H29N3O — CID 43460327

IUPAC2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide
SMILESCC(C)N(Cc1cccc(N)c1)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C17H29N3O/c1-12(2)20(11-14-8-7-9-15(18)10-14)13(3)16(21)19-17(4,5)6/h7-10,12-13H,11,18H2,1-6H3,(H,19,21)
InChIKeyIVDVCZBERGFEKH-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.78
Rot. Bonds5

About 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide

2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide (PubChem CID 43460327) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide
PubChem CID43460327
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide
SMILESCC(C)N(Cc1cccc(N)c1)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C17H29N3O/c1-12(2)20(11-14-8-7-9-15(18)10-14)13(3)16(21)19-17(4,5)6/h7-10,12-13H,11,18H2,1-6H3,(H,19,21)
InChIKeyIVDVCZBERGFEKH-UHFFFAOYSA-N
XLogP2.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylacetamide
CID 43460254
2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
CID 43459726
2-(3-aminophenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 65349911
N-tert-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132702925
N-[(3-aminophenyl)methyl]-2-methyl-N-propan-2-ylpropane-2-sulfonamide
CID 55233408
2-(3-aminophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 62498674
N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
CID 133260357
2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 43458016
2-[(3-aminophenyl)methyl-methylamino]-N-pentan-3-ylpropanamide
CID 43458006
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-ethylpropanamide
CID 43460140
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
N-[(3-aminophenyl)methyl]-4-hydroxy-N-propan-2-ylbenzamide
CID 43460181

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide (CID 43460327) is 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide is CC(C)N(Cc1cccc(N)c1)C(C)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide?
The InChIKey is IVDVCZBERGFEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-12(2)20(11-14-8-7-9-15(18)10-14)13(3)16(21)19-17(4,5)6/h7-10,12-13H,11,18H2,1-6H3,(H,19,21).
What are the key properties of 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide?
2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide has a molecular weight of 291.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 43460327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).